2-(N-ethyl-2-formyl-4-nitroanilino)propanamide

C12H15N3O4 — CID 123290841

IUPAC2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
SMILESCCN(c1ccc([N+](=O)[O-])cc1C=O)C(C)C(N)=O
InChIInChI=1S/C12H15N3O4/c1-3-14(8(2)12(13)17)11-5-4-10(15(18)19)6-9(11)7-16/h4-8H,3H2,1-2H3,(H2,13,17)
InChIKeyFARQVFGMSPOMRE-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.11
Rot. Bonds6

About 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide

2-(N-ethyl-2-formyl-4-nitroanilino)propanamide (PubChem CID 123290841) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide.

Molecular Properties

Compound Name2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
PubChem CID123290841
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
SMILESCCN(c1ccc([N+](=O)[O-])cc1C=O)C(C)C(N)=O
InChIInChI=1S/C12H15N3O4/c1-3-14(8(2)12(13)17)11-5-4-10(15(18)19)6-9(11)7-16/h4-8H,3H2,1-2H3,(H2,13,17)
InChIKeyFARQVFGMSPOMRE-UHFFFAOYSA-N
XLogP1.11
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
CID 61448850
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
CID 112661315
[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol
CID 43274743
(NZ)-N-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydroxylamine
CID 126012263
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
CID 103189292
(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 43296135
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide?
The IUPAC name of 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide (CID 123290841) is 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide.
What is the SMILES notation for 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide?
The canonical SMILES for 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide is CCN(c1ccc([N+](=O)[O-])cc1C=O)C(C)C(N)=O.
What is the InChIKey of 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide?
The InChIKey is FARQVFGMSPOMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-14(8(2)12(13)17)11-5-4-10(15(18)19)6-9(11)7-16/h4-8H,3H2,1-2H3,(H2,13,17).
What are the key properties of 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide?
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide has a molecular weight of 265.27 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-2-formyl-4-nitroanilino)propanamide is sourced from PubChem (CID 123290841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).